5,6-Dimethoxy-7-methylperoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID: 162978866
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-7-methylperoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRMWLNDQONOUQH-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.071 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.659 |
| Compound Name | 5,6-Dimethoxy-7-methylperoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7308342666666685 |
| Inchi | InChI=1S/C21H22O9/c1-23-14-7-11(8-15(24-2)19(14)25-3)12-10-29-13-9-16(30-28-6)20(26-4)21(27-5)17(13)18(12)22/h7-10H,1-6H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OOC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients